[2-butyl-4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate

C24H25FO4 — CID 154596476

IUPAC[2-butyl-4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)C)c(CCCC)c2)cc1F
InChIInChI=1S/C24H25FO4/c1-6-7-8-19-13-17(9-11-21(19)28-23(26)15(2)3)18-10-12-22(20(25)14-18)29-24(27)16(4)5/h9-14H,2,4,6-8H2,1,3,5H3
InChIKeyDAQFGYVZWNJSCB-UHFFFAOYSA-N
MW396.46 g/mol
LogP5.80
Rot. Bonds8

About [2-butyl-4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate

[2-butyl-4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 154596476) has the molecular formula C24H25FO4 and a molecular weight of 396.46 g/mol. Its IUPAC name is [2-butyl-4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-butyl-4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
PubChem CID154596476
Molecular FormulaC24H25FO4
Molecular Weight396.46 g/mol
Exact Mass396.17
IUPAC Name[2-butyl-4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)C)c(CCCC)c2)cc1F
InChIInChI=1S/C24H25FO4/c1-6-7-8-19-13-17(9-11-21(19)28-23(26)15(2)3)18-10-12-22(20(25)14-18)29-24(27)16(4)5/h9-14H,2,4,6-8H2,1,3,5H3
InChIKeyDAQFGYVZWNJSCB-UHFFFAOYSA-N
XLogP5.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.46
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(2-methylprop-2-enoyloxy)-3-octadecylphenyl]phenyl] 2-methylprop-2-enoate
CID 154596484
[2-fluoro-4-(4-methylphenyl)phenyl] 2-methylprop-2-enoate
CID 118147418
[2-fluoro-4-(3-fluoro-4-methoxyphenyl)phenyl] 2-methylprop-2-enoate
CID 129142995
[2-fluoro-4-[3-fluoro-4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 139334672
[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 20751930
[2-fluoro-4-(3-fluoro-4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 122660275
[2-fluoro-4-(3-methoxy-4-propanoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 170072293
[2-fluoro-4-(4-methoxyphenyl)phenyl] 2-methylprop-2-enoate;formaldehyde;2-methylprop-1-ene
CID 145389577
[2-fluoro-4-[4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 145261223
[2-fluoro-4-[3-fluoro-4-(2-prop-2-enoyloxyethyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 122660269
[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-3-enoate
CID 145418981
[2-fluoro-4-(2-fluorophenyl)phenyl] 2-methylprop-2-enoate
CID 138567323

Frequently Asked Questions

What is the IUPAC name of [2-butyl-4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [2-butyl-4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate (CID 154596476) is [2-butyl-4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-butyl-4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-butyl-4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)C)c(CCCC)c2)cc1F.
What is the InChIKey of [2-butyl-4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is DAQFGYVZWNJSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FO4/c1-6-7-8-19-13-17(9-11-21(19)28-23(26)15(2)3)18-10-12-22(20(25)14-18)29-24(27)16(4)5/h9-14H,2,4,6-8H2,1,3,5H3.
What are the key properties of [2-butyl-4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate?
[2-butyl-4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 396.46 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butyl-4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 154596476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).